2-(7-bromo-5-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 183533
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: [nH]1c2c(c(c1)CCN)cc(cc2Br)C
• Canonical SMILES: NCCc1c[nH]c2c1cc(C)cc2Br
• InChI: InChI=1S/C11H13BrN2/c1-7-4-9-8(2-3-13)6-14-11(9)10(12)5-7/h4-6,14H,2-3,13H2,1H3
• InChIKey: KVKNRVFJKKKJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-bromo-5-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(7-bromo-5-methyl-1H-indol-3-yl)ethanamine

Database IDs

• PubChem SID: 164239443
• PubChem CID: 792982

CALCULATED PROPERTIES

• Acid pKa: 16.501896
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.23884696
• LogD (pH = 7.4): 0.49990246
• Log P: 2.7686114
• Molar Refractivity: 63.0369 cm^3
• Polarizability: 25.091948 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds